Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
Degenerate energy levelsIn quantum mechanics, an energy level is degenerate if it corresponds to two or more different measurable states of a quantum system. Conversely, two or more different states of a quantum mechanical system are said to be degenerate if they give the same value of energy upon measurement. The number of different states corresponding to a particular energy level is known as the degree of degeneracy (or simply the degeneracy) of the level.
Axiom of choiceIn mathematics, the axiom of choice, abbreviated AC or AoC, is an axiom of set theory equivalent to the statement that a Cartesian product of a collection of non-empty sets is non-empty. Informally put, the axiom of choice says that given any collection of sets, each containing at least one element, it is possible to construct a new set by arbitrarily choosing one element from each set, even if the collection is infinite. Formally, it states that for every indexed family of nonempty sets, there exists an indexed set such that for every .
Valence bond theoryIn chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. It focuses on how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed. In contrast, molecular orbital theory has orbitals that cover the whole molecule. In 1916, G. N. Lewis proposed that a chemical bond forms by the interaction of two shared bonding electrons, with the representation of molecules as Lewis structures.
Axiom of countable choiceThe axiom of countable choice or axiom of denumerable choice, denoted ACω, is an axiom of set theory that states that every countable collection of non-empty sets must have a choice function. That is, given a function A with domain N (where N denotes the set of natural numbers) such that A(n) is a non-empty set for every n ∈ N, there exists a function f with domain N such that f(n) ∈ A(n) for every n ∈ N. The axiom of countable choice (ACω) is strictly weaker than the axiom of dependent choice (DC), which in turn is weaker than the axiom of choice (AC).
PolyamorphismPolyamorphism is the ability of a substance to exist in several different amorphous modifications. It is analogous to the polymorphism of crystalline materials. Many amorphous substances can exist with different amorphous characteristics (e.g. polymers). However, polyamorphism requires two distinct amorphous states with a clear, discontinuous (first-order) phase transition between them. When such a transition occurs between two stable liquid states, a polyamorphic transition may also be referred to as a liquid–liquid phase transition.
Crystal structureIn crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure.
Covalent bondA covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding.
Choice functionA choice function (selector, selection) is a mathematical function f that is defined on some collection X of nonempty sets and assigns some element of each set S in that collection to S by f(S); f(S) maps S to some element of S. In other words, f is a choice function for X if and only if it belongs to the direct product of X. Let X = { {1,4,7}, {9}, {2,7} }. Then the function that assigns 7 to the set {1,4,7}, 9 to {9}, and 2 to {2,7} is a choice function on X.
